Methyl (3alpha,5alpha)-3-Acetoxy-6-Oxocholan-24-Oate
[CAS# 2616-79-7]

Identification

• Name: Methyl (3alpha,5alpha)-3-Acetoxy-6-Oxocholan-24-Oate
• Synonyms: 3α-Hydroxy-6-oxo-5α-cholan-24-oic acid methyl ester 3-acetate; 3-α-HYDROXY-6-OXO-5-α-CHOLAN-24-OICACIDMETHYLESTER3-ACETATE; 5α-Cholanic acid-3α-ol-6-one 3-acetate methyl ester
• Molecular Formula: C₂₇H₄₂O₅
• Molecular Weight: 446.62
• CAS Registry Number: 2616-79-7
• SMILES: O=C3C[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]2[C@]4(CC[C@@H](OC(=O)C)C[C@H]34)C)[C@H](C)CCC(=O)OC
• InChI: 1S/C27H42O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(29)23-14-18(32-17(2)28)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-23H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
• InChIKey: KCGQCQPWFSUPDS-SFESAZTESA-N

Properties

• Density: 1.1g/cm³ (Cal.)
• Boiling point: 516.8°C at 760 mmHg (Cal.)
• Flash point: 217.8°C (Cal.)
• Refractive index: 1.519 (Cal.)